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BeCd2Pt

Alexandria ALEX

Alex-ID: agm002799166 · Space group: I-42d (#122)

Basic Information

Formula
BeCd2Pt
Alex-ID
agm002799166
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
138.51
ų
Cell a
7.2956
Å
Cell b
7.2956
Å
Cell c
5.7779
Å
α angle
50.85
°
β angle
50.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCd2Pt
Be
2.00 · 25.0%
Pt
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6374
eV/atom
Formation energy
0.2643
eV/atom
Corrected total energy
-21.2083
eV
Raw total energy
-21.2083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cd BePt

Computed at

2016-11-02 12:23:25

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002799166).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002799166
data_agm002799166
_cell_length_a     7.29559
_cell_length_b     7.29559
_cell_length_c     5.77793
_cell_angle_alpha  50.85146
_cell_angle_beta   50.85146
_cell_angle_gamma  90.00000
_cell_volume       138.50547
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.58754 0.12500 0.25000 1.00000
  Cd2 Cd 0.16246 0.62500 0.25000 1.00000
  Cd3 Cd 0.37500 0.41246 0.75000 1.00000
  Cd4 Cd 0.87500 0.83754 0.75000 1.00000
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